CID 21236540

4-(nonafluorobutyl)benzoic acid

Structural Information

Molecular Formula
C11H5F9O2
SMILES
C1=CC(=CC=C1C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H5F9O2/c12-8(13,6-3-1-5(2-4-6)7(21)22)9(14,15)10(16,17)11(18,19)20/h1-4H,(H,21,22)
InChIKey
RHLDKBOSGKSXEL-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

340.0146 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.02188 162.5
[M+Na]+ 363.00382 171.7
[M-H]- 339.00732 154.1
[M+NH4]+ 358.04842 174.8
[M+K]+ 378.97776 167.5
[M+H-H2O]+ 323.01186 150.6
[M+HCOO]- 385.01280 168.5
[M+CH3COO]- 399.02845 206.9
[M+Na-2H]- 360.98927 165.6
[M]+ 340.01405 149.1
[M]- 340.01515 149.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe